6-(difluoromethyl)-2-(2-{[ethyl(pentan-2-yl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 740103
• 分子式: C19H25F2N3O
• 平均质量: 349.4181064
• 单一同位素质量: 349.19656888
• SMILES: c1(nc(cc(=O)[nH]1)C(F)F)c1c(CN(C(CCC)C)CC)cccc1
• Canonical SMILES: CCCC(N(Cc1ccccc1c1nc(cc(=O)[nH]1)C(F)F)CC)C
• InChI: InChI=1S/C19H25F2N3O/c1-4-8-13(3)24(5-2)12-14-9-6-7-10-15(14)19-22-16(18(20)21)11-17(25)23-19/h6-7,9-11,13,18H,4-5,8,12H2,1-3H3,(H,22,23,25)
• InChIKey: WQMMQKZFQNPIND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(difluoromethyl)-2-(2-{[ethyl(pentan-2-yl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(difluoromethyl)-2-(2-{[ethyl(pentan-2-yl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-(difluoromethyl)-2-(2-{[ethyl(1-methylbutyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.380735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3173065
• LogD (pH = 7.4): 1.5872605
• Log P: 2.5267744
• 摩尔折射率: 97.2348 cm^3
• 极化性: 36.14156 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.28
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7